(1S,5R)-6-(pent-2-yn-1-yl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 514085
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CC#CCC)Cc1ncccc1
• Canonical SMILES: CCC#CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N3/c1-2-3-6-11-21-13-16-8-9-18(21)15-20(12-16)14-17-7-4-5-10-19-17/h4-5,7,10,16,18H,2,8-9,11-15H2,1H3/t16-,18+/m0/s1
• InChIKey: ZNGQQRZBTYCMBH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pent-2-yn-1-yl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(pent-2-yn-1-yl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-pentyn-1-yl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5178101
• LogD (pH = 7.4): 1.5324761
• Log P: 2.7047296
• 摩尔折射率: 87.4751 cm^3
• 极化性: 33.896706 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -0.73
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5